2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 432958
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1([C@@H]2[C@H](CN(C2)CC(=O)N2CCCCC2)N)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-12-5-6-15(21-12)13-9-18(10-14(13)17)11-16(20)19-7-3-2-4-8-19/h5-6,13-14H,2-4,7-11,17H2,1H3/t13-,14-/m0/s1
• InChIKey: JCXBAWSLCLSYDQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 极化性: 31.943027 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7140899
• LogD (pH = 7.4): -1.020758
• Log P: 0.28825366
• 摩尔折射率: 82.1919 cm^3

Provided by Chembridge

• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.68